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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Blancafort, Lluís | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-01-07T10:49:45Z | - |
| dc.date.available | 2023-01-07T10:54:48Z | - |
| dc.date.created | 2023-01-07T11:49:43.71+01:00 | - |
| dc.date.issued | 2023-01-07T11:49:43.71+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4156 | - |
| dc.description | IQ-Me, S1 Min, ACN, PBE0/6-311g(d,p), -1322.925314 | - |
| dc.publisher | UdG | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-49 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Redox chemistry | - |
| dc.subject | Photophysics | - |
| dc.subject | Melanin | - |
| dc.title | /ACN-PBE_6-311g(d,p) IQ-Me_S1_Min | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-01-07T10:49:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RPBE1PBE | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1322.92531398 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H23NO2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | protected_IQ-Me_general_paper - DOI: 10.19061/iochem-bd-4-49 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/4156
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